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Chemical ID: 7010722
Chemical ID:
7010722
Name [?]:
None
SMILES [?]:
c1cc(ccc1NC(=O)C2CC3CCCC(C2)C34SCCS4)Cl
InChi [?]:
InChI=1/C18H22ClNOS2/c19-15-4-6-16(7-5-15)20-17(21)12-10-13-2-1-3-14(11-12)18(13)22-8-9-23-18/h4-7,12-14H,1-3,8-11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:14,13,15,2,4,1,5,20,21,11,17,10,12,16,3,6,8,18,23,7,9,19,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(22,23)/rA:23cCCCCCCNCOCCCCCCCCCSCCSCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s10s16;s12s16;s18;s19;s20;s18s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClNOS2 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1486 |
Area: | 529.814 |
Solvation: | -2.09678 |
Coulombic: | -24.3539 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.958 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.86 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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